4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol

C14H15NOS — CID 170479131

IUPAC4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
SMILESCOc1ccc2cc(C=CCCS)ccc2n1
InChIInChI=1S/C14H15NOS/c1-16-14-8-6-12-10-11(4-2-3-9-17)5-7-13(12)15-14/h2,4-8,10,17H,3,9H2,1H3
InChIKeyNZEUBPXDNSNYBM-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.58
Rot. Bonds4

About 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol

4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol (PubChem CID 170479131) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
PubChem CID170479131
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
SMILESCOc1ccc2cc(C=CCCS)ccc2n1
InChIInChI=1S/C14H15NOS/c1-16-14-8-6-12-10-11(4-2-3-9-17)5-7-13(12)15-14/h2,4-8,10,17H,3,9H2,1H3
InChIKeyNZEUBPXDNSNYBM-UHFFFAOYSA-N
XLogP3.58
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyquinolin-6-yl)but-3-enenitrile
CID 170800489
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
CID 170478501
6-hex-1-enyl-2-methylquinoline
CID 54532579
manganese;(2-methoxyquinolin-6-yl)methanol
CID 153439798
4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
CID 170478464
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
4-[4-(methylamino)phenyl]but-3-ene-1-thiol
CID 170478038
methyl 3-(4-sulfanylbut-1-enyl)benzoate
CID 170478585
2-(2-methoxyquinolin-6-yl)-2-methylpropanal
CID 88841117
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol (CID 170479131) is 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol is COc1ccc2cc(C=CCCS)ccc2n1.
What is the InChIKey of 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol?
The InChIKey is NZEUBPXDNSNYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-16-14-8-6-12-10-11(4-2-3-9-17)5-7-13(12)15-14/h2,4-8,10,17H,3,9H2,1H3.
What are the key properties of 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol?
4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol has a molecular weight of 245.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170479131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).